5-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one

C13H9Br2N3O2S — CID 104735096

IUPAC5-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one
SMILESCc1cc2c(=O)n(CC(=O)c3cc(Br)sc3Br)ccn2n1
InChIInChI=1S/C13H9Br2N3O2S/c1-7-4-9-13(20)17(2-3-18(9)16-7)6-10(19)8-5-11(14)21-12(8)15/h2-5H,6H2,1H3
InChIKeyQZBRMUROPHCULW-UHFFFAOYSA-N
MW431.11 g/mol
LogP3.27
Rot. Bonds3

About 5-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one

5-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one (PubChem CID 104735096) has the molecular formula C13H9Br2N3O2S and a molecular weight of 431.11 g/mol. Its IUPAC name is 5-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name5-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one
PubChem CID104735096
Molecular FormulaC13H9Br2N3O2S
Molecular Weight431.11 g/mol
Exact Mass428.88
IUPAC Name5-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one
SMILESCc1cc2c(=O)n(CC(=O)c3cc(Br)sc3Br)ccn2n1
InChIInChI=1S/C13H9Br2N3O2S/c1-7-4-9-13(20)17(2-3-18(9)16-7)6-10(19)8-5-11(14)21-12(8)15/h2-5H,6H2,1H3
InChIKeyQZBRMUROPHCULW-UHFFFAOYSA-N
XLogP3.27
TPSA56.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.11
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-5-[2-(1-methylpyrrol-3-yl)-2-oxoethyl]pyrazolo[1,5-a]pyrazin-4-one
CID 104735086
5-bromo-1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-methylpyridin-2-one
CID 83132877
5-(2-cyclopentyl-2-oxoethyl)-2-methylpyrazolo[1,5-a]pyrazin-4-one
CID 104751672
ethyl 5-(2-methyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl)-4-oxopentanoate
CID 103484835
5-(2-aminopropyl)-2-methylpyrazolo[1,5-a]pyrazin-4-one
CID 104734809
2,2-dimethyl-3-(2-methyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl)propanoic acid
CID 104734666
5-[(4-bromophenyl)methyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one
CID 113446776
1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one
CID 62102296
1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]pyrimidine-2,4-dione
CID 62025207
1-(2,5-dibromothiophen-3-yl)-2-(3-methylindol-1-yl)ethanone
CID 63565804
5-(5-chloropentyl)-2-methylpyrazolo[1,5-a]pyrazin-4-one
CID 104734713
2-methyl-5-[2-[(propan-2-ylamino)methyl]prop-2-enyl]pyrazolo[1,5-a]pyrazin-4-one
CID 103073030

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 5-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one (CID 104735096) is 5-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 5-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 5-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one is Cc1cc2c(=O)n(CC(=O)c3cc(Br)sc3Br)ccn2n1.
What is the InChIKey of 5-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is QZBRMUROPHCULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2N3O2S/c1-7-4-9-13(20)17(2-3-18(9)16-7)6-10(19)8-5-11(14)21-12(8)15/h2-5H,6H2,1H3.
What are the key properties of 5-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one?
5-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 431.11 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-2-methylpyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 104735096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).